N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C23H34ClN3O2 — CID 119320456

IUPACN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C23H33N3O2.ClH/c27-22(16-24-23(28)21-15-19-8-4-5-9-20(19)25-21)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H
InChIKeyBIVQUYSAGYSUCA-UHFFFAOYSA-N
MW420.00 g/mol
LogP2.93
Rot. Bonds5

About N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119320456) has the molecular formula C23H34ClN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119320456
Molecular FormulaC23H34ClN3O2
Molecular Weight420.00 g/mol
Exact Mass419.23
IUPAC NameN-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C23H33N3O2.ClH/c27-22(16-24-23(28)21-15-19-8-4-5-9-20(19)25-21)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H
InChIKeyBIVQUYSAGYSUCA-UHFFFAOYSA-N
XLogP2.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119868533
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119864183
N-[1-(3-phenylpropanoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119295776
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119287085
N-(2-anilino-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119297524
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(methylamino)acetamide;hydrochloride
CID 119778235
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
N-[1-(2-phenylethyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119844573
1-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]cyclohexane-1-carboxamide
CID 119320484

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119320456) is N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is BIVQUYSAGYSUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2.ClH/c27-22(16-24-23(28)21-15-19-8-4-5-9-20(19)25-21)26-12-10-18(11-13-26)14-17-6-2-1-3-7-17;/h1-3,6-7,18-21,25H,4-5,8-16H2,(H,24,28);1H.
What are the key properties of N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).